(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C44H53N5O12 — CID 155588234

About (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 155588234) has the molecular formula C44H53N5O12 and a molecular weight of 843.93 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 155588234
• Molecular Formula: C44H53N5O12
• Molecular Weight: 843.93 g/mol
• Exact Mass: 843.37
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC(CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H53N5O12/c50-29-18-14-26(15-19-29)23-37(40(54)45-22-6-5-11-35(41(55)56)48-43(59)49-36(42(57)58)20-21-38(51)52)47-39(53)28-16-12-27(13-17-28)24-46-44(60)61-25-34-32-9-3-1-7-30(32)31-8-2-4-10-33(31)34/h1-4,7-10,14-15,18-19,27-28,34-37,50H,5-6,11-13,16-17,20-25H2,(H,45,54)(H,46,60)(H,47,53)(H,51,52)(H,55,56)(H,57,58)(H2,48,49,59)/t27?,28?,35-,36-,37-/m0/s1
• InChIKey: OSYWDQZTGFNLAS-AMGMHKDASA-N
• XLogP: 4.12
• TPSA: 269.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.93
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 155588234) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC(CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is OSYWDQZTGFNLAS-AMGMHKDASA-N. The full InChI is InChI=1S/C44H53N5O12/c50-29-18-14-26(15-19-29)23-37(40(54)45-22-6-5-11-35(41(55)56)48-43(59)49-36(42(57)58)20-21-38(51)52)47-39(53)28-16-12-27(13-17-28)24-46-44(60)61-25-34-32-9-3-1-7-30(32)31-8-2-4-10-33(31)34/h1-4,7-10,14-15,18-19,27-28,34-37,50H,5-6,11-13,16-17,20-25H2,(H,45,54)(H,46,60)(H,47,53)(H,51,52)(H,55,56)(H,57,58)(H2,48,49,59)/t27?,28?,35-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 843.93 g/mol, XLogP of 4.12, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155588234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).